(3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H16N4O2S — CID 39350973

IUPAC(3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1c(S[C@@H]2CCc3ccccc3NC2=O)nnc1-c1ccco1
InChIInChI=1S/C17H16N4O2S/c1-21-15(13-7-4-10-23-13)19-20-17(21)24-14-9-8-11-5-2-3-6-12(11)18-16(14)22/h2-7,10,14H,8-9H2,1H3,(H,18,22)/t14-/m1/s1
InChIKeyMTUOYOHVMNSDLN-CQSZACIVSA-N
MW340.41 g/mol
LogP3.12
Rot. Bonds3

About (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 39350973) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID39350973
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCn1c(S[C@@H]2CCc3ccccc3NC2=O)nnc1-c1ccco1
InChIInChI=1S/C17H16N4O2S/c1-21-15(13-7-4-10-23-13)19-20-17(21)24-14-9-8-11-5-2-3-6-12(11)18-16(14)22/h2-7,10,14H,8-9H2,1H3,(H,18,22)/t14-/m1/s1
InChIKeyMTUOYOHVMNSDLN-CQSZACIVSA-N
XLogP3.12
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42652072
(3S)-3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134605
(3S)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686
(3R)-3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134592
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7416625
(3S)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39338285
(3S)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29140891
(3R)-3-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39343052
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42653107
(3S)-3-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134678
(3R)-3-[[4-cyclohexyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 135902845
(3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124619863

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 39350973) is (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cn1c(S[C@@H]2CCc3ccccc3NC2=O)nnc1-c1ccco1.
What is the InChIKey of (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is MTUOYOHVMNSDLN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-21-15(13-7-4-10-23-13)19-20-17(21)24-14-9-8-11-5-2-3-6-12(11)18-16(14)22/h2-7,10,14H,8-9H2,1H3,(H,18,22)/t14-/m1/s1.
What are the key properties of (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 340.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 39350973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).